| Properties | Image |
|---|
| MNX_ID | MNXM737473 |
 |
| reference | seedM:cpd14553 |
| formula | C40H44FeN6O8S2 |
| global charge | -2 |
| mol weight | 856.805 |
| InChIKey | WKYVSAJNXWVOCL-KARXENAMSA-J |
| InChI | InChI=1S/C40H48N6O8S2.Fe/c1-17-23(7-9-35(47)48)31-14-32-24(8-10-36(49)50)18(2)28(44-32)12-33-38(22(6)56-16-26(42)40(53)54)20(4)30(46-33)13-34-37(21(5)55-15-25(41)39(51)52)19(3)29(45-34)11-27(17)43-31;/h11-14,21-22,25-26H,7-10,15-16,41-42H2,1-6H3,(H6,43,44,45,46,47,48,49,50,51,52,53,54);/q;+2/p-4/b27-11-,28-12-,29-11-,30-13-,31-14-,32-14-,33-12-,34-13-;/t21?,22?,25-,26-;/m0./s1 |
| SMILES | CC1=C(C(C)SC[C@H]([NH3+])C(=O)[O-])/C2=C/C3=C(C)C(CCC(=O)[O-])=C4/C=C5\N=C(\C=C6\C(C)=C(C(C)SC[C@H]([NH3+])C(=O)[O-])/C(=C/C1=N2)N6[Fe]N34)C(C)=C5CCC(=O)[O-] |
MNX internals
| InChI (mnx) | InChI=1/C40H48N6O8S2.Fe/c1-17-23(7-9-35(47)48)31-14-32-24(8-10-36(49)50)18(2)28(44-32)12-33-38(22(6)56-16-26(42)40(53)54)20(4)30(46-33)13-34-37(21(5)55-15-25(41)39(51)52)19(3)29(45-34)11-27(17)43-31;/h11-14,21-22,25-26H,7-10,15-16,41-42H2,1-6H3,(H6,43,44,45,46,47,48,49,50,51,52,53,54);/q;+2/b27-11-,28-12-,29-11-,30-13-,31-14-,32-14-,33-12-,34-13-;/t21?,22?,25-,26-;/m0./s1 |
 |
| SMILES (mnx) | [CH3:1][C:17]1=[C:23]([CH2:7][CH2:9][C:35](=[O:47])[OH:48])/[C:31]2=[CH:14]/[C:32]3=[N:44]/[C:28](=[CH:12]\[C:33]4=[N:46]/[C:30](=[CH:13]\[C:34]5=[C:37]([CH:21]([CH3:5])[S:55][CH2:15][C@@H:25]([C:39](=[O:51])[OH:52])[NH3+:41])[C:19]([CH3:3])=[C:29](/[CH:11]=[C:27]/1[N-:43]2)[NH:45]5)[C:20]([CH3:4])=[C:38]4[CH:22]([CH3:6])[S:56][CH2:16][C@@H:26]([C:40](=[O:53])[OH:54])[NH2:42])[C:18]([CH3:2])=[C:24]3[CH2:8][CH2:10][C:36](=[O:49])[OH:50].[Fe+2:57] |
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